N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide

• ChemBase编号: 487995
• 分子式: C23H36N6O
• 平均质量: 412.57154
• 单一同位素质量: 412.2950598
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C(C)C)C)CC
• InChI: InChI=1S/C23H36N6O/c1-6-28(7-2)20-10-8-19(9-11-20)16-27-13-12-21-25-26-22(29(21)15-14-27)18(5)24-23(30)17(3)4/h8-11,17-18H,6-7,12-16H2,1-5H3,(H,24,30)
• InChIKey: WVMAHSHEPRCBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
• IUPAC传统名: N-[1-(7-{[4-(diethylamino)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
• 别名: N-(1-{7-[4-(diethylamino)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.163687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2509798
• LogD (pH = 7.4): 1.8597946
• Log P: 2.574252
• 摩尔折射率: 124.2037 cm^3
• 极化性: 46.461647 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.43
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4